1-(4,5-dihydro-1,2-oxazol-3-yl)-3-methylbutan-1-amine

• ChemBase ID: 282249
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1=C(C(CC(C)C)N)CCO1
• Canonical SMILES: NC(C1=NOCC1)CC(C)C
• InChI: InChI=1S/C8H16N2O/c1-6(2)5-7(9)8-3-4-11-10-8/h6-7H,3-5,9H2,1-2H3
• InChIKey: KBTCUADIAFPHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dihydro-1,2-oxazol-3-yl)-3-methylbutan-1-amine
• IUPAC Traditional name: 1-(4,5-dihydro-1,2-oxazol-3-yl)-3-methylbutan-1-amine
• Synonyms: 1-(4,5-dihydro-1,2-oxazol-3-yl)-3-methylbutan-1-amine

Database IDs

• MDL Number: MFCD17480524
• PubChem SID: 180667780
• PubChem CID: 50986556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6009461
• LogD (pH = 7.4): -0.3607511
• Log P: 1.3308066
• Molar Refractivity: 44.1663 cm^3
• Polarizability: 17.680605 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Product Information

• Purity: 95%